12-(15,17-diphenyl-12,14,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C46H28N4 — CID 170372591

IUPAC12-(15,17-diphenyl-12,14,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESc1ccc(-c2nc(-n3c4ccc5ccccc5c4c4c5ccccc5ccc43)nc3c4ccc5ccccc5c4n(-c4ccccc4)c23)cc1
InChIInChI=1S/C46H28N4/c1-3-16-32(17-4-1)42-45-43(37-26-23-31-15-9-12-22-36(31)44(37)49(45)33-18-5-2-6-19-33)48-46(47-42)50-38-27-24-29-13-7-10-20-34(29)40(38)41-35-21-11-8-14-30(35)25-28-39(41)50/h1-28H
InChIKeyRPWWMLVTPMLEIN-UHFFFAOYSA-N
MW636.76 g/mol
LogP11.80
Rot. Bonds3

About 12-(15,17-diphenyl-12,14,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-(15,17-diphenyl-12,14,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 170372591) has the molecular formula C46H28N4 and a molecular weight of 636.76 g/mol. Its IUPAC name is 12-(15,17-diphenyl-12,14,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name12-(15,17-diphenyl-12,14,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID170372591
Molecular FormulaC46H28N4
Molecular Weight636.76 g/mol
Exact Mass636.23
IUPAC Name12-(15,17-diphenyl-12,14,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESc1ccc(-c2nc(-n3c4ccc5ccccc5c4c4c5ccccc5ccc43)nc3c4ccc5ccccc5c4n(-c4ccccc4)c23)cc1
InChIInChI=1S/C46H28N4/c1-3-16-32(17-4-1)42-45-43(37-26-23-31-15-9-12-22-36(31)44(37)49(45)33-18-5-2-6-19-33)48-46(47-42)50-38-27-24-29-13-7-10-20-34(29)40(38)41-35-21-11-8-14-30(35)25-28-39(41)50/h1-28H
InChIKeyRPWWMLVTPMLEIN-UHFFFAOYSA-N
XLogP11.80
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.76
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-(15,17-diphenyl-12,14,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Related Compounds

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CID 171044115
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CID 121402019
3-phenyl-28-(4-phenylquinazolin-2-yl)-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 129149703
9-phenyl-6-[7-(4-phenylbenzo[h]quinazolin-2-yl)benzo[c]carbazol-10-yl]carbazole-3-thiol
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14-phenyl-9-[4-(3-phenylphenyl)quinazolin-2-yl]-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 135165864
14-(3,5-diphenylphenyl)-9-[4-(4-phenylphenyl)quinazolin-2-yl]-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 135165926
12-[4-(9-phenylcarbazol-2-yl)quinazolin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 129149729
2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-4-(4-phenylphenyl)benzo[h]quinazoline
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2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 162473071
4-phenyl-11-(4-phenylquinazolin-2-yl)-4,11-diazapentacyclo[10.8.0.02,10.03,7.013,18]icosa-1(12),2(10),3(7),5,8,13,15,17,19-nonaene
CID 144645631
9-phenyl-14-(4-phenylphenyl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 174363945

Frequently Asked Questions

What is the IUPAC name of 12-(15,17-diphenyl-12,14,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 12-(15,17-diphenyl-12,14,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 170372591) is 12-(15,17-diphenyl-12,14,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 12-(15,17-diphenyl-12,14,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 12-(15,17-diphenyl-12,14,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc(-c2nc(-n3c4ccc5ccccc5c4c4c5ccccc5ccc43)nc3c4ccc5ccccc5c4n(-c4ccccc4)c23)cc1.
What is the InChIKey of 12-(15,17-diphenyl-12,14,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is RPWWMLVTPMLEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4/c1-3-16-32(17-4-1)42-45-43(37-26-23-31-15-9-12-22-36(31)44(37)49(45)33-18-5-2-6-19-33)48-46(47-42)50-38-27-24-29-13-7-10-20-34(29)40(38)41-35-21-11-8-14-30(35)25-28-39(41)50/h1-28H.
What are the key properties of 12-(15,17-diphenyl-12,14,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
12-(15,17-diphenyl-12,14,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 636.76 g/mol, XLogP of 11.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(15,17-diphenyl-12,14,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-13-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 170372591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).